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UnixJunkie / FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments
GNU General Public License v3.0
50 stars 8 forks source link

use a more precise atom typing scheme #24

Open UnixJunkie opened 1 month ago

UnixJunkie commented 1 month ago

check that it does not impact the distribution matching property

cf. atom typing schemes in molenc's rdkit_wrapper.py

UnixJunkie commented 1 month ago

maybe automate via a script the calculation of phys-chem properties for the ChEMBL 100k subset and generated molecules from it; then calculation of histograms for each property